MMsINC Database Search


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MMsINC code: MMs03316365

Type: Ionized
Formula: C₁₃H₁₂NO₃S-

SMILES:

s1cc(nc1-c1ccc(OCC)cc1)CC(=O)[O-]

InChI:

InChI=1/C13H13NO3S/c1-2-17-11-5-3-9(4-6-11)13-14-10(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2224 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.762	SlogP: 1.50117	Reactive groups: 0

Topological Properties
Globularity: 0.0167614	Sterimol/B1: 3.02135	Sterimol/B2: 3.14992	Sterimol/B3: 3.29175
Sterimol/B4: 4.84767	Sterimol/L: 16.8862

Surface and Volume Properties
Accessible surface: 493.784	Positive charged surface: 263.219	Negative charged surface: 230.565	Volume: 239.375
Hydrophobic surface: 362.724	Hydrophilic surface: 131.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03316364
PUBCHEM-ZINC05592327